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Items tagged with "qsar" (4)

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Workflows (4)

Original Uploader

Workflow QSAR workflow to measure the time used for calculating different qsar properties (v1)

Created: 29/08/08 @ 13:31:12 | Last updated: 29/08/08 @ 13:40:52

Credits: User Thomasku

License: Creative Commons Attribution-Share Alike 3.0 Unported License

Qsar_workflow_to_measure_the_time_used_for_calculating_different_qsar_properties_26743_1
This workflow loads molecules from a database. Each molecule goes through the atom typing, gets its explecite hydrogens and the detection of the hueckel aromaticity. After that different qsar properties will be calculated. The output of this workflow will be a qsar vector as a csv file and a file which contains the time needed to calculate each qsar property.

Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 0 | Citations: 0

Viewed: 88 times | Downloaded: 55 times

Tags (5):

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Original Uploader

Workflow Calculation of molecular descriptors for molecules loaded from database (v1)

Created: 15/11/08 @ 15:12:05

Credits: User Thomasku

License: Creative Commons Attribution-Share Alike 3.0 Unported License

Calculation_of_molecular_descriptors_for_molecules_loaded_from_database
This workflow loads iteratively molecules from a database. For each molecule the atom typse are perceived before the hydrogens are added and the aromaticity is detected. Than the QSAR worker calculates the selected descriptors. The result of this calculation is stored in database table.

Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 0 | Citations: 0

Viewed: 82 times | Downloaded: 25 times

Tags (9):

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Original Uploader

Workflow ART2A Classification Workflow (v1)

Created: 17/11/08 @ 13:48:19

Credits: User Thomasku

License: Creative Commons Attribution-Share Alike 3.0 Unported License

Art2a_classification_workflow
This workflow loads a vector from a database and performs an ART2A classification. The ART2A classificator contains various options which are changeable within the stored workflow configuration file. There is no UI for these content available.

Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 0 | Citations: 0

Viewed: 28 times | Downloaded: 11 times

Tags (5):

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Original Uploader

Workflow SPARQL query for QSAR data (v1)

Created: 16/03/10 @ 11:26:40

Credits: User Annsofie Anderssson

License: Creative Commons Attribution-Share Alike 3.0 Unported License

This query collects valuable data such as activity-, assay-, target-id's, confidence values, SMILES, activity values and units for QSAR projects.

Rating: 0.0 / 5 (0 ratings) | Versions: 1 | Reviews: 0 | Comments: 0 | Citations: 0

Viewed: 7 times | Downloaded: 9 times

Tags (4):

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